MMsINC Database Search


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MMsINC code: MMs00968763

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NCCc1ccccc1)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H19N3O/c22-18(19-13-12-14-6-2-1-3-7-14)11-10-17-20-15-8-4-5-9-16(15)21-17/h1-9H,10-13H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2652 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -3.55529	SlogP: 2.85434	Reactive groups: 0

Topological Properties
Globularity: 0.0254	Sterimol/B1: 3.30164	Sterimol/B2: 3.42548	Sterimol/B3: 3.60883
Sterimol/B4: 4.37052	Sterimol/L: 20.5465

Surface and Volume Properties
Accessible surface: 590.036	Positive charged surface: 374.618	Negative charged surface: 215.419	Volume: 297.875
Hydrophobic surface: 498.338	Hydrophilic surface: 91.698

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.